Unveiling the electronic and structural consequences of removing two electrons from B12H122−
Autor
Hernández-Juárez, Gerardo
Vásquez-Espinal, Alejandro
Murillo, Fernando
Quintal, Alan
Ortíz-Chi, Filiberto
Zarate, Ximena
Barroso, Jorge
Merino, Gabriel
Resumen
The notion that a regular icosahedron is unattainable in neutral B12H12 has persisted for nearly 70 years. This is because 24 valence electrons are used for B-H bonds, while another 24 electrons are necessary to maintain the deltahedron, unlike the 26 used in the dianion. According to Wade-Mingos rules, the neutral system should be a deltahedron with a capped face. Nevertheless, our exploration of the potential energy surface of B12H12 reveals that the global minimum is a closed-shell form with an H2 unit attached to a boron vertex of B12H10, preserving the deltahedral boron skeleton. © 2023 The Royal Society of Chemistry.
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